CID 776058

3-(3,5-dimethyl-1h-pyrazol-4-yl)propanoic acid

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CC1=C(C(=NN1)C)CCC(=O)O
InChI
InChI=1S/C8H12N2O2/c1-5-7(3-4-8(11)12)6(2)10-9-5/h3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKey
NKTYLFMWIMKAKT-UHFFFAOYSA-N
Compound name
3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

168.08987 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.09715 136.3
[M+Na]+ 191.07909 145.0
[M-H]- 167.08259 135.1
[M+NH4]+ 186.12369 155.0
[M+K]+ 207.05303 142.5
[M+H-H2O]+ 151.08713 130.1
[M+HCOO]- 213.08807 155.9
[M+CH3COO]- 227.10372 174.9
[M+Na-2H]- 189.06454 139.0
[M]+ 168.08932 136.1
[M]- 168.09042 136.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.